5-Bromo-3-(methylthio)-1H-indazole

Introduction

CAS No. :	201227-23-8	MDL No. :	MFCD13183072
Formula :	C8H7BrN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BGLZAKHTTIEEMC-UHFFFAOYSA-N
M.W :	243.12	Pubchem ID :	53680777
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.51
TPSA :	53.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	2.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0401 mg/ml ; 0.000165 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0312 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0131 mg/ml ; 0.0000541 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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